7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 434889
• 分子式: C31H32N2O3
• 平均质量: 480.59738
• 单一同位素质量: 480.24129289
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OCC1COCC1)OCCN(C2)Cc1c2ncccc2ccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C31H32N2O3/c1-22-6-2-3-10-28(22)26-16-27-19-33(18-25-8-4-7-24-9-5-12-32-30(24)25)13-15-35-31(27)29(17-26)36-21-23-11-14-34-20-23/h2-10,12,16-17,23H,11,13-15,18-21H2,1H3
• InChIKey: FYEGXGHGWQNFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-(8-quinolinylmethyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2128692
• LogD (pH = 7.4): 4.943752
• Log P: 5.4893246
• 摩尔折射率: 142.8631 cm^3
• 极化性: 58.038837 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.74
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6